5-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}-2-(methoxymethyl)pyrimidine

• ChemBase编号: 551857
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: c1(n(ccn1)CCc1cc(F)ccc1)c1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)c1nccn1CCc1cccc(c1)F
• InChI: InChI=1S/C17H17FN4O/c1-23-12-16-20-10-14(11-21-16)17-19-6-8-22(17)7-5-13-3-2-4-15(18)9-13/h2-4,6,8-11H,5,7,12H2,1H3
• InChIKey: AYIRLGOGGFLKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}-2-(methoxymethyl)pyrimidine
• IUPAC传统名: 5-{1-[2-(3-fluorophenyl)ethyl]imidazol-2-yl}-2-(methoxymethyl)pyrimidine
• 别名: 5-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}-2-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2312832
• LogD (pH = 7.4): 2.5951612
• Log P: 2.6032674
• 摩尔折射率: 96.3372 cm^3
• 极化性: 32.776997 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.07
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6